struct_064.mol2

药物开发中的基于结构的从头设计代码

#	Name:			struct_075
#	Creating user name:	arthur
#	Creation time:		Fri Jan  1 21:27:05 1999

#	Modifying user name:	arthur
#	Modification time:	Fri Jan  1 21:29:15 1999

@<TRIPOS>MOLECULE
struct_075
   29    32     1     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C1         -3.5996    6.4660   -3.5031 C.ar      1 <1>         0.0000 
      2 C2         -4.0705    5.3111   -4.1282 C.ar      1 <1>         0.0000 
      3 C3         -3.2926    4.1526   -4.0983 C.ar      1 <1>         0.0000 
      4 C4         -2.0311    4.1623   -3.4899 C.ar      1 <1>         0.0000 
      5 C5         -1.4937    5.3522   -2.9735 C.ar      1 <1>         0.0000 
      6 C6         -2.3421    6.4679   -2.8931 C.ar      1 <1>         0.0000 
      7 C7         -0.1508    5.3782   -2.5512 C.ar      1 <1>         0.0000 
      8 C8          0.5257    4.1588   -2.3744 C.ar      1 <1>         0.0000 
      9 C9         -0.0532    2.9570   -2.7906 C.ar      1 <1>         0.0000 
     10 C10        -1.3104    2.9675   -3.3939 C.ar      1 <1>         0.0000 
     11 C11         0.5485    6.5754   -2.3076 C.ar      1 <1>         0.0000 
     12 C12         1.8131    6.5806   -1.7089 C.ar      1 <1>         0.0000 
     13 C13         2.4125    5.3523   -1.4441 C.ar      1 <1>         0.0000 
     14 C14         1.7923    4.1595   -1.7819 C.ar      1 <1>         0.0000 
     15 C15         3.7373    5.0356   -0.8051 C.2       1 <1>         0.0000 
     16 C16         3.8676    3.7050   -0.7965 C.2       1 <1>         0.0000 
     17 C17         2.6894    2.9764   -1.4083 C.3       1 <1>         0.0000 
     18 H1         -4.2138    7.3615   -3.4889 H         1 <1>         0.0000 
     19 H2         -5.0347    5.3124   -4.6274 H         1 <1>         0.0000 
     20 H3         -3.6825    3.2464   -4.5523 H         1 <1>         0.0000 
     21 H4         -2.0614    7.3597   -2.3469 H         1 <1>         0.0000 
     22 H5          0.4632    2.0119   -2.6578 H         1 <1>         0.0000 
     23 H6         -1.7195    2.0383   -3.7793 H         1 <1>         0.0000 
     24 H7          0.1400    7.5380   -2.5882 H         1 <1>         0.0000 
     25 H8          2.3190    7.5079   -1.4607 H         1 <1>         0.0000 
     26 H9          4.4533    5.7622   -0.4228 H         1 <1>         0.0000 
     27 H10         4.7384    3.1914   -0.3891 H         1 <1>         0.0000 
     28 H11         2.1984    2.3194   -0.6745 H         1 <1>         0.0000 
     29 H12         2.9939    2.4064   -2.2991 H         1 <1>         0.0000 
@<TRIPOS>BOND
     1    2    1 ar   
     2    2    3 ar   
     3    3    4 ar   
     4    4    5 ar   
     5    5    6 ar   
     6    1    6 ar   
     7    5    7 ar   
     8    7    8 ar   
     9    8    9 ar   
    10    9   10 ar   
    11    4   10 ar   
    12    7   11 ar   
    13   11   12 ar   
    14   12   13 ar   
    15   13   14 ar   
    16    8   14 ar   
    17   13   15 1    
    18   15   16 2    
    19   16   17 1    
    20   14   17 1    
    21    1   18 1    
    22    2   19 1    
    23    3   20 1    
    24    6   21 1    
    25    9   22 1    
    26   10   23 1    
    27   11   24 1    
    28   12   25 1    
    29   15   26 1    
    30   16   27 1    
    31   17   28 1    
    32   17   29 1    
@<TRIPOS>SUBSTRUCTURE
     1 ****        2 TEMP              0 ****  ****    0 ROOT 
@<TRIPOS>NORMAL
@<TRIPOS>FF_PBC
FORCE_FIELD_SETUP_FEATURE Force Field Setup information
v1.0  0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 NONE 0 0 0 0 0 0 0 0 0 0 0 0 0